GENERAL INFO

Title: 000287532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.63117866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -3.4457 1.5246 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8269 -144.9661 -132.4494 -17.9649 11.4012 -6.7240

JOB |

Energies

Energy Value Units
SCF Done: -1005.63117975 Eh
Zero-point correction 0.478247 Eh
Thermal correction to Energy 0.504843 Eh
Thermal correction to Enthalpy 0.505787 Eh
Thermal correction to Gibbs Free Energy 0.416497 Eh
Sum of electronic and zero-point Energies -1005.152932 Eh
Sum of electronic and thermal Energies -1005.126337 Eh
Sum of electronic and thermal Enthalpies -1005.125393 Eh
Sum of electronic and thermal Free Energies -1005.214683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 -3.3245 -1.3882 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9791 -143.1776 -130.9788 16.6565 9.3280 8.2475

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